5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine

C40H44N2O2 — CID 86048374

IUPAC5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
SMILESC#Cc1cc(COCCCCCC)cc(-c2ccc(-c3ccc(-c4cc(C#C)cc(COCCCCCC)c4)cn3)nc2)c1
InChIInChI=1S/C40H44N2O2/c1-5-9-11-13-19-43-29-33-21-31(7-3)23-37(25-33)35-15-17-39(41-27-35)40-18-16-36(28-42-40)38-24-32(8-4)22-34(26-38)30-44-20-14-12-10-6-2/h3-4,15-18,21-28H,5-6,9-14,19-20,29-30H2,1-2H3
InChIKeyFIWGRBRVLHPOHD-UHFFFAOYSA-N
MW584.80 g/mol
LogP9.63
Rot. Bonds17

About 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine

5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine (PubChem CID 86048374) has the molecular formula C40H44N2O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
PubChem CID86048374
Molecular FormulaC40H44N2O2
Molecular Weight584.80 g/mol
Exact Mass584.34
IUPAC Name5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
SMILESC#Cc1cc(COCCCCCC)cc(-c2ccc(-c3ccc(-c4cc(C#C)cc(COCCCCCC)c4)cn3)nc2)c1
InChIInChI=1S/C40H44N2O2/c1-5-9-11-13-19-43-29-33-21-31(7-3)23-37(25-33)35-15-17-39(41-27-35)40-18-16-36(28-42-40)38-24-32(8-4)22-34(26-38)30-44-20-14-12-10-6-2/h3-4,15-18,21-28H,5-6,9-14,19-20,29-30H2,1-2H3
InChIKeyFIWGRBRVLHPOHD-UHFFFAOYSA-N
XLogP9.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10669551
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1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 44358456
1'-[(3-pyridin-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561300
2-[[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine
CID 44211406
Morpholine, 4-(2-(alpha-methyl-alpha-(2-pyridyl)benzyloxy)ethyl)-, hydrochloride
CID 3057370
2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
2-(Methoxymethyl)-4-methyl-6-(4-methyl-2-pyridinyl)pyridine
CID 155755303
4-[3-(4-Fluorophenyl)-1-(3-phenylmethoxypropyl)pyrrol-2-yl]pyridine
CID 21922612
4-[3-[(1-Methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24785718
2-Methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24785976
2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine
CID 53711905

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine (CID 86048374) is 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine is C#Cc1cc(COCCCCCC)cc(-c2ccc(-c3ccc(-c4cc(C#C)cc(COCCCCCC)c4)cn3)nc2)c1.
What is the InChIKey of 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
The InChIKey is FIWGRBRVLHPOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O2/c1-5-9-11-13-19-43-29-33-21-31(7-3)23-37(25-33)35-15-17-39(41-27-35)40-18-16-36(28-42-40)38-24-32(8-4)22-34(26-38)30-44-20-14-12-10-6-2/h3-4,15-18,21-28H,5-6,9-14,19-20,29-30H2,1-2H3.
What are the key properties of 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine has a molecular weight of 584.80 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 86048374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).